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Summary Geometry Related PDB entries

IRH

Summary

Name:	isorhamnetin
Synonyms:	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
Formula:	C16 H12 O7
Formal charge:	0
Formula weight:	316.262 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
OpenEye OEToolkits	2.0.6	2-(3-methoxy-4-oxidanyl-phenyl)-3,5,7-tris(oxidanyl)chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(O)ccc(c1)C=3Oc2cc(O)cc(c2C(C=3O)=O)O
InChI	InChI	1.03	InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
InChIKey	InChI	1.03	IZQSVPBOUDKVDZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
SMILES	CACTVS	3.385	COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc(ccc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(ccc1O)C2=C(C(=O)c3c(cc(cc3O2)O)O)O

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